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arXiv · 1408.0863

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La-Lu)

M. Topsakal·R. M. Wentzcovitch
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Abstract

We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth nitrides. Through density of state (DOS) and equation of state (EoS) comparisons, generated datasets were shown to yield excellent results comparable to highly accurate all-electron full-potential linearized augmented plane-wave plus local orbital (FLAPW+LO) calculations. Hubbard U values for trivalent RE ions are determined according to hybrid functional calculations. We believe that these new and open-source PAW datasets will allow further studies on rare-earth materials.

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M. Topsakal, R. M. Wentzcovitch. 2014-08-05. Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La-Lu). https://arxiv.org/abs/1408.0863

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